2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid

C12H11NO3 — CID 137320896

IUPAC2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
SMILESC/C=C1\c2ccccc2C(=O)N1CC(=O)O
InChIInChI=1S/C12H11NO3/c1-2-10-8-5-3-4-6-9(8)12(16)13(10)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)/b10-2+
InChIKeyUBSVQUBTYSLNHU-WTDSWWLTSA-N
MW217.22 g/mol
LogP1.59
Rot. Bonds2

About 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid

2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid (PubChem CID 137320896) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
PubChem CID137320896
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
SMILESC/C=C1\c2ccccc2C(=O)N1CC(=O)O
InChIInChI=1S/C12H11NO3/c1-2-10-8-5-3-4-6-9(8)12(16)13(10)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)/b10-2+
InChIKeyUBSVQUBTYSLNHU-WTDSWWLTSA-N
XLogP1.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
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5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
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carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
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2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
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(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
CID 121008646
2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione
CID 135254851
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
CID 158516892
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
(3E)-2-benzyl-3-phenacylideneisoindol-1-one
CID 13436366

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid (CID 137320896) is 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid is C/C=C1\c2ccccc2C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid?
The InChIKey is UBSVQUBTYSLNHU-WTDSWWLTSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-10-8-5-3-4-6-9(8)12(16)13(10)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)/b10-2+.
What are the key properties of 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid?
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid has a molecular weight of 217.22 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 137320896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).